普钙产品转化率的数值计算方法

对影响普钙产品转化率的各种因素进行了分析,利用MATLAB 软件包得到了转化率的计算公式,提出了确定未分解磷矿的比例和由倍半氧化物引起的有效磷退化幅度的方法,为生产系统的预测和调整提供了一种途径。     

硫酸工业中常见气体有效能计算

介绍理想气体、理想气体混合物、真实气体、真实气体混合物的有效能计算方法，并以硫酸工业中常见气体为例加以说明。通过编写计算机程序进行计算，可实现有效能的快速分析，便于实际应用。     

玻璃钢浮标的设计计算

本文探讨了玻璃钢浮标的设计计算思想，给出了玻璃钢浮标静水力性能、环境荷载、水动力性能和强度的分析计算方法。     

A DFT study on the physical adsorption of cyclophosphamide derivatives on the surface of fullerene C60 nanocage

The physical sorption of a series of cyclophosphamide drug derivatives with formula

where x = 2, X = F (2), Cl (3), Br (4); x = 3, X = F (5), Cl (6), Br (7) and x = 4, X = F (8), Cl (9), Br (10) on the surface of fullerene C₆₀ was studied using density functional theory (DFT) at B3LYP and B3PW91 levels. The most negative binding energies obtained using the B3LYP approach and corrected for geometrical BSSE and dispersion energies (gCP-D3-ΔE_binding) were measured for compounds 8 (among isolated drugs) and 13 (among complexes). The dipole moments of isolated drugs were obtained close to those of their complexes with C₆₀ (∼4.0–5.5 Debye) indicating their hydrophililic nature that is an appropriate property appealing for drug delivery in biological media. The adsorption of all drugs on the surface of fullerene was endergonic with all of the ΔG_adsorption > 0. The ΔH_adsorption values at B3PW91 level were only negative for complexes 14–16 indicating their exothermic adsorption nature. The HOMO–LUMO band gaps of complexes 11–19 were about 2.7 eV and are comparable with the gap in C₆₀ but are much smaller than the gaps in isolated drugs 2–10 (6.5–8.0 eV) reflecting the increase in electrical conductivities upon complexation. The QTAIM data supported the covalent character of the C–O, C–N and N–H bonds, the intermediate character of PO, P–O and P–N bonds while the electrostatic nature of PO…C(fullerene) interactions. According to the gCP-D3-ΔE_binding binding energies and ΔH_adsorption values at B3LYP level, it seems that the complexes 12 and 13 can be the most promising prodrug + carrier delivery systems.

Graphical abstract

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Surface analysis and adsorption behavior of caffeine as an environmentally friendly corrosion inhibitor at the copper/aqueous chloride solution interface

Abstract

Corrosion inhibitors based on environmentally friendly and harmless products are currently being studied and developed. The corrosion inhibition properties of caffeine (1,3,7-trimethylxanthine) on copper corrosion in aqueous chloride solution (3.5?wt.% NaCl) are analysed here using stationary and transient electrochemical methods, and a theoretical study based on density functional theory is carried out. Caffeine is a very competitive compared to the chemical inhibitors that are often used for copper protection. Electrochemical and impedance experiments reveal that the protective efficiency of caffeine reaches a value of 96% at a concentration of 10^?2?mol L^?1. Based on these results, the Langmuir model appears to be the best representation of the adsorption of caffeine onto the copper surface. Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy and X-ray diffraction (XRD) were used to determine the surface morphology and the chemical composition of the copper surface in chloride media, in the absence and presence of caffeine. The results show the development of a mechanism of corrosion inhibition. In order to confirm the correlation between the inhibitory effect and the molecular structure of caffeine, quantum chemical parameters are used to calculate its electronic properties.     

圆弧齿轮的解析法设计计算

本文对目前在仪器仪表中采用的圆弧齿轮进行了分析,在图解法设计的基础上,推出了一套解析法设计计算方案。     

面向图像局部重建的梯度分析

在基于场方向导数的图像局部区域重建过程中,梯度计算对图像边缘的重建效果有很大影响。分析选择单向计算梯度分量的必要性,提出梯度计算的就近原则,对参与梯度分量单向计算的相邻点设置优先级,将缺损点与已知点之间的边缘特征反映在已知点的梯度中,进而影响重建过程,从而实现对图像中边缘特征的重建。实验结果表明,采用该梯度计算模式能有效改善对图像边缘特征的重建效果。     

带中心管兼作法兰的管板的简化计算

对现行设计规范中未提到的带中心管兼作法兰的管板的计算进行探讨，介绍了一种以弹性应力分析理论为依据，将管板管化为受均匀载荷的实心圆平板的计算方法。     

Q格式编程在TMS320F2812中的应用

TMS320F2812是目前控制领域先进的定点处理器之一,它有着大量地应用。然而,当其面临浮点运算时,往往会耗费更多的资源,使运算时间增加。使用Q格式,将浮点数采用定点表示,可缩短运算时间。但是,采用定点格式表示的数在范围与精度上存在矛盾,使得程序变得复杂,通用性低。正基于此,TI公司提供了IQmath库,利用该库中的函数,使运算速度快于标准C语言的浮点运算,同时具有可读性强及编程简单的特点。在介绍IQmath的基础上,以一个已经运用于实际的坐标解算程序为例,体现基于IQmath编程的优点。     

基于AutoCAD的燃气管网水力平差计算软件的研制

基于燃气管网水力平差计算模型和有限元节点法,利用VC开发语言对AutoCAD进行二次开发,研制出燃气管网水力平差计算软件,该软件实现与AutoCAD图管道信息的交互,能够针对不同压力级别、不同管材组成的多气源枝状管网和环状管网进行水力平差计算。实践表明,该软件操作方便,简单实用,水力平差迭代计算收敛速度快,工作量小,计算准确度高。